tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

C28H37FN6O4 — CID 126485735

IUPACtert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc32)n1
InChIInChI=1S/C28H37FN6O4/c1-17-11-19-14-30-35(25-13-24(31-26(32-25)37-6)33-9-10-38-18(2)15-33)23(19)12-21(17)20-7-8-34(16-22(20)29)27(36)39-28(3,4)5/h11-14,18,20,22H,7-10,15-16H2,1-6H3/t18-,20-,22-/m0/s1
InChIKeyOBEPHJMPLVFKLV-VCOUNFBDSA-N
MW540.64 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (PubChem CID 126485735) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
PubChem CID126485735
Molecular FormulaC28H37FN6O4
Molecular Weight540.64 g/mol
Exact Mass540.29
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc32)n1
InChIInChI=1S/C28H37FN6O4/c1-17-11-19-14-30-35(25-13-24(31-26(32-25)37-6)33-9-10-38-18(2)15-33)23(19)12-21(17)20-7-8-34(16-22(20)29)27(36)39-28(3,4)5/h11-14,18,20,22H,7-10,15-16H2,1-6H3/t18-,20-,22-/m0/s1
InChIKeyOBEPHJMPLVFKLV-VCOUNFBDSA-N
XLogP4.42
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (CID 126485735) is tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is COc1nc(N2CCO[C@@H](C)C2)cc(-n2ncc3cc(C)c([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)cc32)n1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The InChIKey is OBEPHJMPLVFKLV-VCOUNFBDSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-17-11-19-14-30-35(25-13-24(31-26(32-25)37-6)33-9-10-38-18(2)15-33)23(19)12-21(17)20-7-8-34(16-22(20)29)27(36)39-28(3,4)5/h11-14,18,20,22H,7-10,15-16H2,1-6H3/t18-,20-,22-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126485735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).